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COMGENEX-ZINC00325503

 MMsINC code: MMs01123213
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCC1)C(CC)C
InChI:   InChI=1/C15H23N3O2S/c1-3-11(2)18(14(20)12-6-4-5-7-12)10-13(19)17-15-16-8-9-21-15/h8-9,11-12H,3-7,10H2,1-2H3,(H,16,17,19)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.32041  SlogP: 2.8989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177464  Sterimol/B1: 2.11796  Sterimol/B2: 2.34215  Sterimol/B3: 5.27344
  Sterimol/B4: 8.55376  Sterimol/L: 14.2048 
 
 Surface and Volume Properties
  Accessible surface: 542.757  Positive charged surface: 378.279  Negative charged surface: 164.477  Volume: 301
  Hydrophobic surface: 435.664  Hydrophilic surface: 107.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.